CID 136169636

Chembl476754

Structural Information

Molecular Formula
C16H18F3N5O3S
SMILES
CNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)CN3CCOCC3)O
InChI
InChI=1S/C16H18F3N5O3S/c1-20-15(28)22-21-13-11-8-10(27-16(17,18)19)2-3-12(11)24(14(13)25)9-23-4-6-26-7-5-23/h2-3,8,25H,4-7,9H2,1H3,(H,20,28)
InChIKey
ANLOFUFLQLCHRH-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.10825 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.11553 191.5
[M+Na]+ 440.09747 198.9
[M-H]- 416.10097 194.7
[M+NH4]+ 435.14207 201.3
[M+K]+ 456.07141 195.3
[M+H-H2O]+ 400.10551 180.5
[M+HCOO]- 462.10645 204.3
[M+CH3COO]- 476.12210 229.1
[M+Na-2H]- 438.08292 193.7
[M]+ 417.10770 191.8
[M]- 417.10880 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.